KINISOT.py v 2.0.1: 2023-08-07 01:18 Unable to find vibrational scaling factor for RB2PLYPD3-FC/def2TZVPP; using value of 1.0 Temp = 226.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_dichloroethane_b2plypd3_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_b2plypd3_def2tzvpp_v_01 432.0 o Endo_TS1_G16_PCM_dichloroethane_b2plypd3_def2tzvpp_v_01_reactant: iso @ 13 1.136e+02 1.069e+00 2.636e+00 o Endo_TS1_G16_PCM_dichloroethane_b2plypd3_def2tzvpp_v_01: iso @ 13 408.5 4.158e+01 1.035e+00 2.783e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.057604 2.733271 1.032966 0.947318 2.828703 1.038894 2.938721 --------------------------------------------------------------------------